Slide 1

Outline

"Electron Density Derived descriptors"

TAE descriptors

"Histograms or wavelet encoding"

Wavelet Decomposition

Wavelet Coefficient Descriptors (WCD)

"A TAE property-encoded surface..."

"TAE Internal Ray Reflection -..."

"Segment length and point-of..."

PEST descriptors continued ...

Data Analysis Techniques

Macrocyclic Musk Classification

Slide 14

Slide 15

Caco-2 Data

Slide 17

Bagged SVM (RBF)
Caco-2

Caco-2 – 14 Features

Autocorrelation of Molecular Surface Properties

Autocorrelation of Molecular Surface Properties

HIV Reverse Transcriptase Inhibitors  Dataset

High-Throughput RECON
Motivation

RECON TAE Descriptors

RECON Timing performance

PEST descriptors from RECON
Benzene Electrostatic Potential

PEST descriptors from RECON
Benzene Politzer Ionization Potential

PEST descriptors from RECON
Benzene Kinetic Energy K and Laplacian Ѳr

Protein Modeling: Retention
and Displacement Chromatography

Prediction of Glass Transition Temperatures of Polymers

"TAE,"

Acknowledgements